N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide

C30H25ClN4O5 — CID 43913566

IUPACN-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C30H25ClN4O5/c31-25-20-23(32-30(37)28-13-12-27(40-28)22-7-4-8-24(19-22)35(38)39)10-11-26(25)33-15-17-34(18-16-33)29(36)14-9-21-5-2-1-3-6-21/h1-14,19-20H,15-18H2,(H,32,37)/b14-9+
InChIKeyKYJNNDWTQBOZNG-NTEUORMPSA-N
MW557.01 g/mol
LogP6.12
Rot. Bonds7

About N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide

N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 43913566) has the molecular formula C30H25ClN4O5 and a molecular weight of 557.01 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
PubChem CID43913566
Molecular FormulaC30H25ClN4O5
Molecular Weight557.01 g/mol
Exact Mass556.15
IUPAC NameN-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C30H25ClN4O5/c31-25-20-23(32-30(37)28-13-12-27(40-28)22-7-4-8-24(19-22)35(38)39)10-11-26(25)33-15-17-34(18-16-33)29(36)14-9-21-5-2-1-3-6-21/h1-14,19-20H,15-18H2,(H,32,37)/b14-9+
InChIKeyKYJNNDWTQBOZNG-NTEUORMPSA-N
XLogP6.12
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.01
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17111809
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17117969
N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17050477
N-[[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 43914551
5-(4-chlorophenyl)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17358518
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17111808
5-(2-nitrophenyl)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17358253
N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-iodobenzamide
CID 43914154
2-(4-bromophenyl)-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]acetamide
CID 43914365
N-(3-anilinophenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 90448753
5-(3-nitrophenyl)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 17111700
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17117990

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 43913566) is N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The InChIKey is KYJNNDWTQBOZNG-NTEUORMPSA-N. The full InChI is InChI=1S/C30H25ClN4O5/c31-25-20-23(32-30(37)28-13-12-27(40-28)22-7-4-8-24(19-22)35(38)39)10-11-26(25)33-15-17-34(18-16-33)29(36)14-9-21-5-2-1-3-6-21/h1-14,19-20H,15-18H2,(H,32,37)/b14-9+.
What are the key properties of N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide?
N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 557.01 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 43913566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).